Performance of the elongation method with larger basis sets

Gerd Räther, Yuriko Aoki, Akira Imamura

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)

Abstract

The elongation method proposed by Imamura serves as a theoretical model for polymerization processes. It can now be used together with larger basis sets, Hartree-Fock and density functional methods from the Gaussian 94 package with direct self-consistent field (SCF). This allows electronic structure calculation of elongating clusters with an efficiency superior to full cluster calculations and a precision superior to previous versions of our elongation method. Performance and accuracy compared with full cluster calculations on a regular polymer using the BLYP/6-31G(d, p) method. Interaction energies of water and hydrogen fluoride polymers of increasing length are compared between HF, BLYP methods and 4-31G, 6-31G(d, p) basis sets: Diffuse and polarization functions have a large influence on the interaction energy on both polymers. Local density of states are calculated for different cluster lengths. They are in good agreement with full cluster calculations.

Original languageEnglish
Pages (from-to)35-47
Number of pages13
JournalInternational Journal of Quantum Chemistry
Volume74
Issue number1
DOIs
Publication statusPublished - Jan 1 1999
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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